8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid

C27H32FN7O5S — CID 167665998

About 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid

8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid (PubChem CID 167665998) has the molecular formula C27H32FN7O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid.

Molecular Properties

• Compound Name: 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid
• PubChem CID: 167665998
• Molecular Formula: C27H32FN7O5S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.22
• IUPAC Name: 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid
• SMILES: CNS(=O)(=O)Nc1cc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CCC2)cnc1N1CC(N(C)C)C1.O=CO
• InChI: InChI=1S/C26H30FN7O3S.CH2O2/c1-28-38(36,37)31-21-8-15(11-30-24(21)34-13-16(14-34)32(2)3)17-9-18-20(10-19(17)27)29-12-22-23(18)26(6-5-7-26)25(35)33(22)4;2-1-3/h8-12,16,28,31H,5-7,13-14H2,1-4H3;1H,(H,2,3)
• InChIKey: SQMHUZOOLGGYES-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid?

The IUPAC name of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid (CID 167665998) is 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid.

What is the SMILES notation for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid?

The canonical SMILES for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid is CNS(=O)(=O)Nc1cc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CCC2)cnc1N1CC(N(C)C)C1.O=CO.

What is the InChIKey of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid?

The InChIKey is SQMHUZOOLGGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3S.CH2O2/c1-28-38(36,37)31-21-8-15(11-30-24(21)34-13-16(14-34)32(2)3)17-9-18-20(10-19(17)27)29-12-22-23(18)26(6-5-7-26)25(35)33(22)4;2-1-3/h8-12,16,28,31H,5-7,13-14H2,1-4H3;1H,(H,2,3).

What are the key properties of 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid?

8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid has a molecular weight of 585.66 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid is sourced from PubChem (CID 167665998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).